Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Clone or download" button, or follow the "...releases" link below.
☆15Oct 7, 2017Updated 8 years ago
Alternatives and similar repositories for data
Users that are interested in data are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Corrections to the text of the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford Un…☆32Mar 21, 2023Updated 3 years ago
- Convert files from the ATB repository to LAMMPS format☆22Aug 26, 2025Updated 11 months ago
- Input script for Monte Carlo (GCMC) simulations☆20Sep 5, 2024Updated last year
- ☆13Nov 8, 2025Updated 9 months ago
- Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edit…☆345Mar 22, 2026Updated 4 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- This a toolkit repository to read, and analysis ab initio molecular dynamics simulations☆12Apr 11, 2021Updated 5 years ago
- This is a collection of answers to a SM book Statistical Mechanics Theory and Molecular simulation written by Mark E. Tuckerman. Lecture…☆42May 26, 2016Updated 10 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆22Jun 6, 2024Updated 2 years ago
- Input files and results of paper: Phase equilibrium of liquid water and hexagonal from ice enhanced sampling molecular dynamics simulatio…☆11Apr 9, 2021Updated 5 years ago
- Some codes/scripts I wrote for post-processing the ugly formatted VASP outputs.☆13Aug 15, 2020Updated 5 years ago
- ☆14Feb 8, 2022Updated 4 years ago
- Learning Molecular Dynamics with LAMMPS☆16Jan 15, 2024Updated 2 years ago
- UW CHEME 375 and applications in CHEME 310, 326. Chemical engineering scientific computing and numerical methods. Topics include curve fi…☆16Jun 3, 2023Updated 3 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Updated this week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Jul 13, 2023Updated 3 years ago
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆12Feb 27, 2026Updated 5 months ago
- Required LAMMPS and MATLAB files for several molecular dynamics simulations.☆48Nov 12, 2021Updated 4 years ago
- The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free and open-source software to conduct molecular- and particle-b…☆45Jun 25, 2026Updated last month
- LAMMPS tutorials for both beginners and advanced users☆145Oct 2, 2025Updated 10 months ago
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 years ago
- The thermal conductivity of a molecular dynamics system is calculated using the Green-Kubo fluctuation Dissipation Theorem☆17Feb 11, 2021Updated 5 years ago
- A Python package to run adsorption simulation in nanoporous materials using Machine Learning Potentials and other methods powered by ASE☆20Updated this week
- General outline of how to perform DFT calculation using VASP with some advanced calculation topics as well☆17Sep 16, 2018Updated 7 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Running a molecular simulation with the polarizable force field in LAMMPS☆21Jan 9, 2023Updated 3 years ago
- This GitHub repository contains additional information supporting published manuscripts☆21Sep 9, 2024Updated last year
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆34May 14, 2019Updated 7 years ago
- reactive MD python pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆14Nov 19, 2019Updated 6 years ago
- Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials☆22Nov 13, 2024Updated last year
- The Density Functional Theory for Electrolyte Solutions☆10Sep 13, 2022Updated 3 years ago
- DENSITY FUNCTIONAL THEORY EXERCISES. 本习题解答针对 DAVID S. SHOLL 的 Density functional theory: a practical introduction[1]一书。理论依据为密度泛函(DFT)理论，…☆67Aug 27, 2021Updated 4 years ago
- Python module for identification of conserved water molecules from molecular dynamics trajectories.☆15Jul 30, 2026Updated last week
- Hosting repository for apps on the LearnChemE website, http://www.learncheme.com/☆19Updated this week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries☆27Oct 4, 2024Updated last year
- A python package for classical Density Functional Theory (cDFT). This package allows you to find the equilibrium density profile of an in…☆28Jan 5, 2022Updated 4 years ago
- Code I have written for course: Statistical Mechanics and Computations☆28Sep 1, 2025Updated 11 months ago
- Python interface for Enhanced Monte Carlo (EMC)☆24Jul 13, 2026Updated 3 weeks ago
- ☆35Jun 13, 2023Updated 3 years ago
- ☆28Jun 23, 2024Updated 2 years ago
- Code Repository for ChE 197 and ChE 297, machine learning courses for Chemical Engineers at UP Diliman☆32Feb 6, 2026Updated 6 months ago